
 CHEMBL299391

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.0728   -0.9798   -2.4114 C   0  0  0  0  0
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   10.0978   11.1760   -0.7037 H   0  0  0  0  0
    9.4935    8.7507   -2.1911 H   0  0  0  0  0
   10.1945    8.8697   -0.5370 H   0  0  0  0  0
    2.5709    2.6942    0.2439 H   0  0  0  0  0
    2.1488    4.3594   -0.0314 H   0  0  0  0  0
    2.4023    6.0541    1.9430 H   0  0  0  0  0
    2.0100    6.3707    4.3181 H   0  0  0  0  0
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    2.3588    1.7738    2.5065 H   0  0  0  0  0
    0.0218    5.7861    5.8769 H   0  0  0  0  0
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    2.8341    3.8143    9.4348 H   0  0  0  0  0
    5.6141    0.7667    7.5595 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL299391

>  <PubChem CID>
9850385

>  <Formula>
C32H32N8O

>  <Molecular Weight>
544.663000

>  <IUPAC Name>
6-(3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3=NN4CCCC4C3)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3=NN4CCCC4C3)C(=O)N1CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

>  <InChI Std. ID>
InChI=1S/C32H32N8O/c1-2-3-10-30-33-28-16-15-23(29-19-24-7-6-17-40(24)36-29)18-27(28)32(41)39(30)20-21-11-13-22(14-12-21)25-8-4-5-9-26(25)31-34-37-38-35-31/h4-5,8-9,11-16,18,24H,2-3,6-7,10,17,19-20H2,1H3,(H,34,35,37,38)

>  <InChI Key>
BPYRQFVJPKMNBY-UHFFFAOYSA-N

